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Chemical ID: 4414338
Chemical ID:
4414338
Name [?]:
N-[3-(2-methyl-4-tert-butyl-phenoxy)propyl]ethane-1,2-diamine
SMILES [?]:
Cc1cc(ccc1OCCCNCCN)C(C)(C)C
InChi [?]:
InChI=1/C16H28N2O/c1-13-12-14(16(2,3)4)6-7-15(13)19-11-5-9-18-10-8-17/h6-7,12,18H,5,8-11,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,10,5,6,14,11,13,9,3,2,4,7,16,15,12,8/E:(2,3,4)/rA:19nCCCCCCCOCCCNCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H28N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2891 |
Area: | 512.18 |
Solvation: | -2.51542 |
Coulombic: | -30.1836 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.406 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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